5JBX

Crystal structure of LiuC in complex with coenzyme A and malonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-27
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.7994
Spacegroup name	P 21 21 21
Unit cell lengths	74.834, 84.773, 128.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.387 - 1.100
R-factor	0.1259
Rwork	0.125
R-free	0.14460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jbw
RMSD bond length	0.007
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.880	42.880	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.073	0.030	1.288
Number of reflections	326543
<I/σ(I)>	16
Completeness [%]	99.1	99.8	97.9
Redundancy	13.3	12.7	12.9
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	60% Tacsimate pH 6